Search

This work includes the syntheses, molecular and electronic structure analyses of two novel secondary amide compounds 3-acetoxy-2-methyl-N-(2-methoxyphenyl)benzamide, 1 and 3-acetoxy-2-methyl-N-(3-methylphenyl)benzamide, 2. The title compounds were characterized by X-ray single crystal diffraction, FT-IR, H-1 NMR and (CNMR)-C-13-N- techniques and quantum chemical calculations were used for the investigations on electronic structure. X-ray diffraction analyses show that both compounds 1 and 2 crystallized in the triclinic system with space group P-1. While the characteristic amide bands were observed in IR and NMR spectra, crystallographic studies indicate that the supramolecular structures were stabilized by intramolecular and intermolecular hydrogen bonds and C-H center dot center dot center dot pi interactions for both compounds. Beside the experimental studies, natural bond orbital and molecular electrostatic potential analyses were carried out to understand the intramolecular charge transfers and hydrogen bonding behaviors of compounds. (C) 2019 Elsevier B.V. All rights reserved. C1 [Kirca, Basak Kosar] Sinop Univ, Dept Math & Sci Educ, Sinop, Turkey. [Cakmak, Sukriye] Sinop Univ, Environm Hlth Programme, TR-57000 Sinop, Turkey. [Yakan, Hasan] Ondokuz Mayis Univ, Dept Chem Educ, Samsun, Turkey. [Odabasoglu, Mustafa] Pamukkale Univ, Chem Technol Program, Denizli, Turkey. [Buyukgungor, Orhan] Ondokuz Mayis Univ, Dept Phys, Samsun, Turkey. [Kutuk, Halil] Ondokuz Mayis Univ, Dept Chem, Samsun, Turkey.

The title compound, C17H17NO3, was synthesized, characterized by IR spectroscopy and its crystal structure was determined from single-crystal diffraction data. The asymmetric unit contains two molecules, which adopt different conformations. In one molecule, the acetoxy and the terminal 2-methylphenyl groups are positioned on opposite sides of the plane formed by the central benzene ring, whereas in the other molecule they lie on the same side of this plane. In the crystal, the molecules are linked through strong N-H center dot center dot center dot O hydrogen bonds into chains along [010]. Hirshfeld surface analysis and fingerprint plots were used to investigate the intermolecular interactions in the solid state. C1 [Yaman, Mavise; Dege, Necmi] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Phys, TR-55139 Samsun, Turkey. [Cakmak, Sukriye] Sinop Univ, Environm Hlth Programme, Vocat Sch Hlth Serv, TR-57000 University, Turkey. [Odabasoglu, Mustafa] Pamukkale Univ, Dept Chem & Chem Proc Technol, TR-20070 Kinikli Denizli, Turkey. [Pavlenko, Vadim A.] Taras Shevchenko Natl Univ Kyiv, Dept Chem, 64 Vladimirska Str, UA-01601 Kiev, Ukraine. [Kutuk, Halil] Ondokuz Mayis Univ, Fac Arts & Sci, Dept Chem, TR-55139 Samsun, Turkey.

International audience

Weak rates in nickel isotopes play an integral role in the dynamics of supernovae. Electron capture and β-decay of nickel isotopes, dictated by Gamow–Teller transitions, significantly alter the lepton fraction of the stellar matter. In this paper we calculate Gamow–Teller (GT) transitions for isotopes of nickel, Ni56–64, using QRPA methods. The GT strength distributions were calculated using four different QRPA models. Our results are also compared with previous theoretical calculations and measured strength distributions wherever available. Our investigation concluded that amongst all RPA models, the pn-QRPA(C) model best described the measured GT distributions (including total GT strength and centroid placement). It is hoped that the current investigation of GT properties would prove handy and may lead to a better understanding of the presupernova evolution of massive stars. © 2017 Elsevier B.V.

The field of molecular logic gates originated 25 years ago, when A. P. de Silva published a seminal article in Nature. Stimulated by this ground breaking research, scientists were inspired to join the race to simulate the workings of the fundamental components of integrated circuits using molecules. The rules of this game of mimicry were flexible, and have evolved and morphed over the years. This tutorial review takes a look back on and provides an overview of the birth and growth of the field of molecular logics. Spinning-off from chemosensor research, molecular logic gates quickly proved themselves to be more than intellectual exercises and are now poised for many potential practical applications. The ultimate goal of this vein of research became clearer only recently-to "boldly go where no silicon-based logic gate has gone before" and seek out a new deeper understanding of life inside tissues and cells. S. K. acknowledges support from Koc University. T. D. J. and A. C. S. wish to thank the University of Bath for support. A. C. S. would like to thank the EPSRC for a Studentship. T. D. J. wishes to thank the Royal Society for a Wolfson Research Merit Award. T. G. would like to acknowledge Science Foundation Ireland (SFI) for financial support (SFI PI Award 13/IA/1865). J. Y. acknowledges a grant from the National Creative Research Initiative programs of the National Research Foundation of Korea (NRF) funded by the Korean government (MSIP) (No. 2012R1A3A2048814). E. U. A. acknowledges support from Bilkent University.

Some symmetric disulfides have been astonishingly prepared from thiophthalimides (sulfenimides) and amines in the presence of 2-ethoxyethanol (?-ee, neat) at microwave irradiation under free catalyst and ligand. The products were obtained in good to excellent yields ranging from 62% to 92%. When only thiophthalimides were exposed to microwave irradiation, disulfides were not obtained. Also, disulfides were not obtained from thiophthalimides in the presence of 2-ethoxyethanol (neat) under microwave irradiation. We compared the microwave-assisted synthesis method with the classical method. The products obtained were purified with chromatographic method and the analysis of them was performed with IR, 1H NMR, 13C NMR spectroscopic and elemental methods. © 2018 World Research Association. All rights reserved. Ondokuz Mayis Ãœniversitesi: PYO.FEN.1904.10.024 We would like to thank Ondokuz Mayis University (Grant No. PYO.FEN.1904.10.024) for its financial support of this work.

This study treats about two successfully synthesized secondary amide compounds 3-Acetoxy-2-methyl-N-(phenyl)benzamide, I and 3-Acetoxy-2-methyl-N-(4-methylphenyl)benzamide, II. Compounds were characterized by FTIR, H-1 NMR, C-13 NMR and X-ray single crystal diffraction analysis techniques. Single crystal X-ray diffraction analyses show that while I crystallized in the orthorhombic system with space group Pbca, II crystallized in the triclinic system with space group P-1 and the asymmetric unit of II consists of two crystallographically independent molecules. Lattice constants are a = 7.9713 (3) angstrom, b= 9.5059 (3) angstrom, c = 37.1762 (2) angstrom, z = 8 for I and a = 7.5579 (8) angstrom, b = 8.8601 (8) angstrom, c = 23.363 (3) angstrom, alpha = 97.011 (9), beta = 96.932 (9), gamma = 90.051 (8), Z = 4 for II. Crystallographic studies also show that the supramolecular structures were stabilized by intramolecular, intermolecular hydrogen bonds and C-H center dot center dot center dot pi interactions for both compounds. Characteristic amide bonds were observed in IR and NMR spectra. (C) 2017 Published by Elsevier B.V.

In this study, a series of substituted secondary amide compounds were synthesized starting from 2,3-dimethoxybenzoic acid and aniline derivatives. The structures of these synthesized compounds were determined using IR, H-1 NMR and C-13 NMR spectroscopy, X-ray diffraction and elemental analysis techniques. Background: Amides are important groups in organic compounds. Amides moieties are found in many natural products. We now report a complementary study of the amide derivatives and the structures of these synthesized compounds were determined using IR, H-1 NMR and C-13 NMR spectroscopy, X- ray diffraction and elemental analysis techniques. Methods: Substituted secondary amides were prepared from the corresponding 2,3-dimethoxybenzoic acid. This involved reaction of 2,3-dimethoxybenzoyl chloride with the appropriate aniline derivatives in the presence of THF to give substituted secondary amides. Results: A summary of crystallographic data, experimental details, and refinement results for compounds are given. Conclusion: In this study a simple, yet effective method was used for the synthesis of some benzamides from acyl chlorides with aniline and its derivatives in the presence of triethylamine. All the products were obtained with moderate-good yields.

In this work, the structure of a novel 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide, was analyzed both experimentally and theoretically using three methods, X-ray single crystal diffraction technique, IR spectroscopy, and quantum chemical computation. The X-ray diffraction analysis indicates that 3-acetoxy-2-methyl-N-(4-methoxyphenyl) benzamide molecula crystallizes in a triclinic system (space group P-1) and the calculated lattice constants are, a = 5.1205 +/- 0.0004 angstrom, b = 9.8598 +/- 0.0008 A, c = 15.3398 +/- 0.0013 angstrom, alpha = 80.79(7), beta = 83.142(6)degrees, gamma = 85.411(6)degrees, and Z = 2. In addition, the molecular geometry and vibrational frequencies of the title compound in ground state have been calculated using density functional theory (DFT) at B3LYP level 6-31G+(d,p) basis set. The geometrical parameters of the title compound obtained from XRD studies are good in agreement with the calculated values. The electronic properties, such as HOMO and LUMO energies and thermodynamic properties were calculated with DFT (using B3LYP/6-31G+(d,p) basis set) approach. To estimate the chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map of the title molecule and PES scan were investigated with theoretical calculations at the B3LYP/6-31+G(d,p) and B3LYP/3-21G levels, respectively. Antioxidant properties are determined using DPPH free radical scavenging test. (C) 2015 Elsevier B.V. All rights reserved.